3-(azepan-1-ylsulfonyl)-4-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

C25H29N5O5S2 — CID 46771079

IUPAC3-(azepan-1-ylsulfonyl)-4-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)cc2)n1
InChIInChI=1S/C25H29N5O5S2/c1-18-7-8-20(17-23(18)37(34,35)30-15-5-3-4-6-16-30)24(31)28-21-9-11-22(12-10-21)36(32,33)29-25-26-14-13-19(2)27-25/h7-14,17H,3-6,15-16H2,1-2H3,(H,28,31)(H,26,27,29)
InChIKeyZYNKXFXZAWJUHA-UHFFFAOYSA-N
MW543.67 g/mol
LogP3.71
Rot. Bonds7

About 3-(azepan-1-ylsulfonyl)-4-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

3-(azepan-1-ylsulfonyl)-4-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (PubChem CID 46771079) has the molecular formula C25H29N5O5S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
PubChem CID46771079
Molecular FormulaC25H29N5O5S2
Molecular Weight543.67 g/mol
Exact Mass543.16
IUPAC Name3-(azepan-1-ylsulfonyl)-4-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)cc2)n1
InChIInChI=1S/C25H29N5O5S2/c1-18-7-8-20(17-23(18)37(34,35)30-15-5-3-4-6-16-30)24(31)28-21-9-11-22(12-10-21)36(32,33)29-25-26-14-13-19(2)27-25/h7-14,17H,3-6,15-16H2,1-2H3,(H,28,31)(H,26,27,29)
InChIKeyZYNKXFXZAWJUHA-UHFFFAOYSA-N
XLogP3.71
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-tert-butyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 1150961
N-(4-acetylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3319153
N-[4-[(2R)-butan-2-yl]phenyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7935740
N-(4-carbamoylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8885356
N-(4-chlorophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2666218
2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 46772986
4-iodo-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 38011101
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 16801174
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 2147340
N-(4-ethoxyphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059851
4-methyl-N-(4-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2876490
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 43909240

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (CID 46771079) is 3-(azepan-1-ylsulfonyl)-4-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)cc2)n1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The InChIKey is ZYNKXFXZAWJUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S2/c1-18-7-8-20(17-23(18)37(34,35)30-15-5-3-4-6-16-30)24(31)28-21-9-11-22(12-10-21)36(32,33)29-25-26-14-13-19(2)27-25/h7-14,17H,3-6,15-16H2,1-2H3,(H,28,31)(H,26,27,29).
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
3-(azepan-1-ylsulfonyl)-4-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide has a molecular weight of 543.67 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-methyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 46771079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).